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Using PROPKA with a pre-charged heme cofactor at a protein–protein interface

Status: Open.

#452 In Electrostatics/pdb2pqr;

· omardebei opened on Feb 16, 2026

CIF file support

Status: Open.

#445 In Electrostatics/pdb2pqr;

· mihaitodor opened on Jan 1, 2026

PDB2PQR generates a .pqr with strange amino acids with CHARMM naming

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#441 In Electrostatics/pdb2pqr;

· hima111997 opened on Aug 14, 2025

Is docutils really a dependency?

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#432 In Electrostatics/pdb2pqr;

· stefdoerr opened on Apr 4, 2025

Problem with whitespace in PQR file

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#425 In Electrostatics/pdb2pqr;

· sobolevnrm opened on Jan 11, 2025

pdb2pqr does not remove atoms as expected

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#392 In Electrostatics/pdb2pqr;

· CyberCatQ opened on Mar 4, 2024

Using pKa-ANI to compute titration states at a given pH?

Status: Open.

#389 In Electrostatics/pdb2pqr;

· sastrys1 opened on Feb 20, 2024

Non-integer residue charge with PEOEPB

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#381 In Electrostatics/pdb2pqr;

· sobolevnrm opened on Jan 1, 2024

naming inconsistency with CHARMM

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#358 In Electrostatics/pdb2pqr;

· pokhreln opened on Apr 20, 2023

PDB2PQR generates misaligned residue names for GLU (and possibly others)

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#332 In Electrostatics/pdb2pqr;

· sobolevnrm opened on Dec 26, 2022

Hydrogen addition problems with non-experimental input structures

bugSomething isn't workingSomething isn't working

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#304 In Electrostatics/pdb2pqr;

· dargen3 opened on Feb 18, 2022

NMR proteins with hydrogens fail preparation

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#300 In Electrostatics/pdb2pqr;

· stefdoerr opened on Jan 26, 2022